data_SRI # _chem_comp.id SRI _chem_comp.name "(2Z)-3-HYDROXY-2-IMINOPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H5 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms IMINO-SERINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-12-14 _chem_comp.pdbx_modified_date 2011-12-12 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status OBS _chem_comp.pdbx_replaced_by MH6 _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 103.077 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal SRI OXT OXT O 0 1 N N N 7.354 60.340 17.040 -1.446 -1.368 -0.001 OXT SRI 1 SRI C C C 0 1 N N N 7.440 59.232 17.641 -1.181 -0.183 -0.002 C SRI 2 SRI O O O 0 1 N N N 7.836 59.204 18.844 -2.172 0.729 0.002 O SRI 3 SRI CA CA C 0 1 N N N 7.057 57.971 16.913 0.233 0.260 -0.001 CA SRI 4 SRI N N N 0 1 N N N 6.739 57.985 15.638 0.513 1.510 -0.002 N SRI 5 SRI CB CB C 0 1 N N N 6.931 56.645 17.625 1.343 -0.760 0.001 CB SRI 6 SRI OG OG O 0 1 N N N 5.514 56.387 17.789 2.605 -0.091 0.001 OG SRI 7 SRI HN HN H 0 1 N N N 6.450 57.084 15.314 1.438 1.800 -0.001 HN SRI 8 SRI HB1 HB1 H 0 1 N N N 7.393 55.848 17.024 1.262 -1.383 0.891 HB1 SRI 9 SRI HB2 HB2 H 0 1 N N N 7.422 56.695 18.608 1.263 -1.385 -0.889 HB2 SRI 10 SRI HOG HOG H 0 1 N N N 5.392 55.557 18.235 3.366 -0.687 0.002 HOG SRI 11 SRI HO HO H 0 1 N N N 8.023 60.088 19.137 -3.079 0.391 0.006 HO SRI 12 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SRI OXT C DOUB N N 1 SRI C CA SING N N 2 SRI C O SING N N 3 SRI O HO SING N N 4 SRI CA N DOUB N N 5 SRI CA CB SING N N 6 SRI N HN SING N N 7 SRI CB OG SING N N 8 SRI CB HB1 SING N N 9 SRI CB HB2 SING N N 10 SRI OG HOG SING N N 11 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SRI SMILES ACDLabs 12.01 "O=C(O)C(=[N@H])CO" SRI InChI InChI 1.03 "InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h4-5H,1H2,(H,6,7)/b4-2+" SRI InChIKey InChI 1.03 MUHXUPVPXJXCGV-DUXPYHPUSA-N SRI SMILES_CANONICAL CACTVS 3.370 "OCC(=N)C(O)=O" SRI SMILES CACTVS 3.370 "OCC(=N)C(O)=O" SRI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\CO)/C(=O)O" SRI SMILES "OpenEye OEToolkits" 1.7.6 "C(C(=N)C(=O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier SRI "SYSTEMATIC NAME" ACDLabs 12.01 "(2E)-3-hydroxy-2-iminopropanoic acid" SRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanylidene-3-oxidanyl-propanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRI "Create component" 2006-12-14 PDBJ SRI "Modify descriptor" 2011-06-04 RCSB SRI "Obsolete component" 2011-11-30 PDBJ SRI "Obsolete component" 2011-12-12 RCSB #